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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din6_as_c3_254/Pt_P_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.91728021; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_346/Ag_P_din6_as_c3_346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.24011481; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Rh_sq_C4S2_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.47219082; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Ru_sq_C4S2_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.99992611; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Rh_sq_C4S2_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.93559747; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Ru_sq_C4S2_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.54404261; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_254/Zn_P_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.03015391; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_346/Co_P_din6_as_c3_346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.18382980; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_254/Rh_P_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.06635357; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_254/Ag_P_din6_as_c3_254 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.54179102; eV |
Results 26571-26580 of 100175 (Search time: 0.016 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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